Information card for entry 4336121

Structure parameters

• Formula: C44 H58 F6 Ir N8 P
• Calculated formula: C44 H58 F6 Ir N8 P
• SMILES: c12c3c(cc(c1N1C(N(C=C1)CCCC)=[Ir]142(=C2N3C=CN2CCCC)c2c(c(cc(c2N2C=4N(C=C2)CCCC)C)C)N2C=1N(C=C2)CCCC)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Efficient Near-UV Emitters Based on Cationic Bis-Pincer Iridium(III) Carbene Complexes
• Authors of publication: Noviyan Darmawan; Cheng-Han Yang; Matteo Mauro; Matthieu Raynal; Susanne Heun; Junyou Pan; Herwig Buchholz; Pierre Braunstein; Luisa De Cola
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10756 - 10765
• a: 15.9489 ± 0.0006 Å
• b: 14.173 ± 0.0005 Å
• c: 25.0561 ± 0.0008 Å
• α: 90°
• β: 112.109 ± 0.002°
• γ: 90°
• Cell volume: 5247.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No